General Information of the Compound
Compound ID
CP0042421
Compound Name
5-Chloro-N-cyclopropylmethyl-2-methyl-N-propyl-N''-(2,4,6-trichloro-phenyl)-pyrimidine-4,6-diamine
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Synonyms
2-methyl-4-(N-propyl-N-cycloproanemethylamino)-5-chloro-6-(2,4,6-trichloranilino)pyrimidine
5-Chloro-4-(N-(cyclopropyl)methyl-N-propylamino)-2-methyl-6-(2,4,6-trichlorophenyl)aminopyridine
AC1L41YH
API0008466
BDBM50054245
CCG-204584
CHEBI:93069
CHEMBL45281
DTXSID20171549
Des-Arg(9)-[Leu(8)]-BK
GTPL3512
HMS2230I15
HMS3261D07
HMS3371C20
LP00493
Lopac-N-3911
Lopac0_000493
MLS000860080
NBI 27914
NBI-27914
NBI27914
NCGC00015737-05
NCGC00261178-01
SCHEMBL16606734
SR-01000075865
Tocris-1591
Tox21_500493
ZINC2511843
cid_176157
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Structure
Formula
C18H20Cl4N4
Molecular Weight
434.198
Canonical SMILES
CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(Cl)cc2Cl)c1Cl
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InChI
InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)
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InChIKey
KNADXBVKFAUMCR-UHFFFAOYSA-N
CAS
184241-44-9
Physicochemical Property
logP
6.76862
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
41.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 176157
SID: 14930153
ChEMBL ID
CHEMBL45281
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01588, Corticotropin-releasing factor receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000041 LTK-
 Cell Line Info 
Mus musculus (Mouse)  1
1
Ki = 2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1.7 nM
2 Ki = 2.7 nM
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 316.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 4950 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Des-Arg(9)-[Leu(8)]-BK )
Drug Name Des-Arg(9)-[Leu(8)]-BK
Indication
Depression
Investigative
Target(s)
B1 bradykinin receptor (BDKRB1)
 Target Info 
Antagonist
Corticotropin-releasing factor receptor 1 (CRHR1)
 Target Info 
Antagonist